Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
2463 |
2345 |
19.59 |
|
|
|
| 2 |
A |
821 |
782 |
0.72 |
|
|
|
| 3 |
A |
421 |
401 |
0.08 |
|
|
|
| 4 |
A |
320 |
304 |
31.43 |
|
|
|
| 5 |
B |
2464 |
2346 |
24.41 |
|
|
|
| 6 |
B |
803 |
765 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3645.6 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 3470.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.